[Pw_forum] Re [3] : PP-US of Au

Paolo Giannozzi giannozz at democritos.it
Sun Aug 29 20:41:52 CEST 2010

On Aug 29, 2010, at 16:18 , reza shidpoor wrote:

> 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8  
> Gigabyte DDR3).

do not assume that all memory is available. You might be limited to  
2Gb, for
instance, by the operating system, or by the compiler.

>      per-process dynamical memory:  1035.0 Mb

plus the code itself, plus temporary arrays, etc etc

> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line         
> Source
> pw.x               000000000052089C  addusdens_                 27   
> addusdens.f90
> pw.x               00000000004DCB76  sum_band_                 153   
> sum_band.f90
> pw.x               000000000044B7D7  electrons_                287   
> electrons.f90
> pw.x               000000000040BA6E  MAIN__                     92   
> pwscf.f90

> I have almost waste one month because of this problem and I did not  
> solve problem.

it takes much less than a month to go to line 27 of addusdens.f90 and  
see what happens
there. Just put print instructions.

> Are you agree with me that the source of problem is only and only  
> pseudopotential ?

I don't, unless you provide better evidence than this

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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